sPuReMD: further OpenMP work on force computations and interaction lists....
sPuReMD: further OpenMP work on force computations and interaction lists. Minor data structure scope changes. Fix numereous non-critical memory leaks. Add tear-down code. Other general refactoring.
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- sPuReMD/src/allocate.c 4 additions, 4 deletionssPuReMD/src/allocate.c
- sPuReMD/src/analyze.c 33 additions, 3 deletionssPuReMD/src/analyze.c
- sPuReMD/src/bond_orders.c 66 additions, 94 deletionssPuReMD/src/bond_orders.c
- sPuReMD/src/box.c 48 additions, 21 deletionssPuReMD/src/box.c
- sPuReMD/src/charges.c 80 additions, 28 deletionssPuReMD/src/charges.c
- sPuReMD/src/control.c 18 additions, 7 deletionssPuReMD/src/control.c
- sPuReMD/src/ffield.c 26 additions, 19 deletionssPuReMD/src/ffield.c
- sPuReMD/src/forces.c 76 additions, 48 deletionssPuReMD/src/forces.c
- sPuReMD/src/four_body_interactions.c 56 additions, 26 deletionssPuReMD/src/four_body_interactions.c
- sPuReMD/src/geo_tools.c 21 additions, 16 deletionssPuReMD/src/geo_tools.c
- sPuReMD/src/grid.c 14 additions, 1 deletionsPuReMD/src/grid.c
- sPuReMD/src/grid.h 4 additions, 0 deletionssPuReMD/src/grid.h
- sPuReMD/src/init_md.c 395 additions, 8 deletionssPuReMD/src/init_md.c
- sPuReMD/src/init_md.h 6 additions, 1 deletionsPuReMD/src/init_md.h
- sPuReMD/src/integrate.c 2 additions, 2 deletionssPuReMD/src/integrate.c
- sPuReMD/src/list.c 52 additions, 21 deletionssPuReMD/src/list.c
- sPuReMD/src/list.h 12 additions, 6 deletionssPuReMD/src/list.h
- sPuReMD/src/lookup.c 15 additions, 11 deletionssPuReMD/src/lookup.c
- sPuReMD/src/lookup.h 9 additions, 1 deletionsPuReMD/src/lookup.h
- sPuReMD/src/mytypes.h 313 additions, 191 deletionssPuReMD/src/mytypes.h
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